Mrv1572004201615542D          

 20 22  0  0  0  0            999 V2000
    0.8611   -0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    2.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738   -1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    1.9574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    2.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 10  2  0  0  0  0
 19  3  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016167

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN1N=C(C)C2=C1C(=NCC(O)=N2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N4O/c1-3-19-15-13(10(2)18-19)17-12(20)9-16-14(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,20)

> <INCHI_KEY>
YFHYNLHGFKXAIQ-UHFFFAOYSA-N

> <FORMULA>
C15H16N4O

> <MOLECULAR_WEIGHT>
268.32

> <EXACT_MASS>
268.132411151

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.209716555461505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-3-methyl-8-phenyl-1H,6H-pyrazolo[4,3-e][1,4]diazepin-5-ol

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.5337431866031535

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.786377661390853

> <JCHEM_PKA_STRONGEST_BASIC>
3.2472737691004934

> <JCHEM_POLAR_SURFACE_AREA>
62.769999999999996

> <JCHEM_REFRACTIVITY>
90.7673

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrazapon

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ripazepam

> <CAS>
26308-28-1

$$$$